Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
622-03-7 / 1,3-dianilinothiourea
Basic Information
CAS
622-03-7
Multi CAS
Yes
Molecular Formula
C13H14N4S
Molecular Weight
258.340000
Exact Mass
258.093918
InChI
InChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
InChIKey
BNSNUHPJRKTRNT-UHFFFAOYSA-N
Physical Properties
Physical Description
Crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
4
Molar refractivity
79
TPSA
48.12
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
3.7
Consensus LogP
2.8
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- Purity/Analytical method: >98.0%(GC)
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